(1S,4S)-N-(5-chloro-2-methylphenyl)-5-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

C22H22ClN5O2 — CID 175971262

IUPAC(1S,4S)-N-(5-chloro-2-methylphenyl)-5-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)N1C[C@@H]2C[C@H]1CN2Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H22ClN5O2/c1-13-6-7-14(23)8-19(13)25-22(30)28-11-15-9-16(28)10-27(15)12-20-24-18-5-3-2-4-17(18)21(29)26-20/h2-8,15-16H,9-12H2,1H3,(H,25,30)(H,24,26,29)/t15-,16-/m0/s1
InChIKeyXUXKDLCXXSVZQW-HOTGVXAUSA-N
MW423.90 g/mol
LogP3.38
Rot. Bonds3

About (1S,4S)-N-(5-chloro-2-methylphenyl)-5-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

(1S,4S)-N-(5-chloro-2-methylphenyl)-5-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 175971262) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is (1S,4S)-N-(5-chloro-2-methylphenyl)-5-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,4S)-N-(5-chloro-2-methylphenyl)-5-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID175971262
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name(1S,4S)-N-(5-chloro-2-methylphenyl)-5-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)N1C[C@@H]2C[C@H]1CN2Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H22ClN5O2/c1-13-6-7-14(23)8-19(13)25-22(30)28-11-15-9-16(28)10-27(15)12-20-24-18-5-3-2-4-17(18)21(29)26-20/h2-8,15-16H,9-12H2,1H3,(H,25,30)(H,24,26,29)/t15-,16-/m0/s1
InChIKeyXUXKDLCXXSVZQW-HOTGVXAUSA-N
XLogP3.38
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,4S)-N-(5-chloro-2-methylphenyl)-5-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-(5-chloro-2-methylphenyl)-5-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,4S)-N-(5-chloro-2-methylphenyl)-5-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 175971262) is (1S,4S)-N-(5-chloro-2-methylphenyl)-5-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,4S)-N-(5-chloro-2-methylphenyl)-5-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,4S)-N-(5-chloro-2-methylphenyl)-5-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is Cc1ccc(Cl)cc1NC(=O)N1C[C@@H]2C[C@H]1CN2Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of (1S,4S)-N-(5-chloro-2-methylphenyl)-5-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is XUXKDLCXXSVZQW-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-13-6-7-14(23)8-19(13)25-22(30)28-11-15-9-16(28)10-27(15)12-20-24-18-5-3-2-4-17(18)21(29)26-20/h2-8,15-16H,9-12H2,1H3,(H,25,30)(H,24,26,29)/t15-,16-/m0/s1.
What are the key properties of (1S,4S)-N-(5-chloro-2-methylphenyl)-5-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
(1S,4S)-N-(5-chloro-2-methylphenyl)-5-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 423.90 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-(5-chloro-2-methylphenyl)-5-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 175971262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).